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- W2056526036 abstract "The nature of the bonding in about thirty electron-deficient molecules has been studied on the basis of two-centre and multi-centre (mainly three-centre) bond indices and atomic valencies calculated from ab initio SCF density matrices using 4-31G (or 6-31G) and 6-31G∗ (or 6-31G∗∗) basis sets. For comparison, the density matrices corresponding to non-orthogonal and symmetrically orthogonalised basis functions have been employed. The nature of the bonding deduced on the basis of bond indices and valencies has been confirmed by localised MO calculations. It has been observed that a three-centre bond is invariably associated with a positive and significantly high value (⩾0.1) of the bond index. For a four-centre bonding interaction the corresponding bond index is generally positive, but rather small." @default.
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- W2056526036 date "1992-12-01" @default.
- W2056526036 modified "2023-10-18" @default.
- W2056526036 title "Theoretical study of multi-centre bonding using a delocalised MO approach" @default.
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- W2056526036 doi "https://doi.org/10.1016/0166-1280(92)80036-l" @default.
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